3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole — IUPAC name, SMILES, InChIKey & properties

Name: 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole

3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole (PubChem CID 160741163) has the molecular formula C88H102N18O8S2 and a molecular weight of 1604.04 g/mol. Its IUPAC name is 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole.

Molecular Properties

Compound Name	3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole
PubChem CID	160741163
Molecular Formula	C88H102N18O8S2
Molecular Weight	1604.04 g/mol
Exact Mass	1602.76
IUPAC Name	3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole
SMILES	CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CC(n4cccn4)C3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCC(n4cncn4)CC3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCCN(S(C)(=O)=O)CC3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCCS(=O)(=O)CC3)c1)=NC2
InChI	InChI=1S/C23H26N6O.C22H23N5O.C22H28N4O3S.C21H25N3O3S/c1-16(2)30-20-4-3-18-13-26-23(21(18)12-20)17-5-8-25-22(11-17)28-9-6-19(7-10-28)29-15-24-14-27-29;1-15(2)28-19-5-4-17-12-24-22(20(17)11-19)16-6-8-23-21(10-16)26-13-18(14-26)27-9-3-7-25-27;1-16(2)29-19-6-5-18-15-24-22(20(18)14-19)17-7-8-23-21(13-17)25-9-4-10-26(12-11-25)30(3,27)28;1-15(2)27-18-5-4-17-14-23-21(19(17)13-18)16-6-7-22-20(12-16)24-8-3-10-28(25,26)11-9-24/h3-5,8,11-12,14-16,19H,6-7,9-10,13H2,1-2H3;3-11,15,18H,12-14H2,1-2H3;5-8,13-14,16H,4,9-12,15H2,1-3H3;4-7,12-13,15H,3,8-11,14H2,1-2H3
InChIKey	RVPHCZZWYZNFGO-UHFFFAOYSA-N
XLogP	12.67
TPSA	270.93 Å²
H-Bond Donors
H-Bond Acceptors	25
Rotatable Bonds	19
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1604.04
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Analyze 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole?

The IUPAC name of 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole (CID 160741163) is 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole.

What is the SMILES notation for 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole?

The canonical SMILES for 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole is CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CC(n4cccn4)C3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCC(n4cncn4)CC3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCCN(S(C)(=O)=O)CC3)c1)=NC2.CC(C)Oc1ccc2c(c1)C(c1ccnc(N3CCCS(=O)(=O)CC3)c1)=NC2.

What is the InChIKey of 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole?

The InChIKey is RVPHCZZWYZNFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.C22H23N5O.C22H28N4O3S.C21H25N3O3S/c1-16(2)30-20-4-3-18-13-26-23(21(18)12-20)17-5-8-25-22(11-17)28-9-6-19(7-10-28)29-15-24-14-27-29;1-15(2)28-19-5-4-17-12-24-22(20(17)11-19)16-6-8-23-21(10-16)26-13-18(14-26)27-9-3-7-25-27;1-16(2)29-19-6-5-18-15-24-22(20(18)14-19)17-7-8-23-21(13-17)25-9-4-10-26(12-11-25)30(3,27)28;1-15(2)27-18-5-4-17-14-23-21(19(17)13-18)16-6-7-22-20(12-16)24-8-3-10-28(25,26)11-9-24/h3-5,8,11-12,14-16,19H,6-7,9-10,13H2,1-2H3;3-11,15,18H,12-14H2,1-2H3;5-8,13-14,16H,4,9-12,15H2,1-3H3;4-7,12-13,15H,3,8-11,14H2,1-2H3.

What are the key properties of 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole?

Where does this data come from?

All data for 3-[2-(4-methylsulfonyl-1,4-diazepan-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]-1,4-thiazepane 1,1-dioxide;5-propan-2-yloxy-3-[2-(3-pyrazol-1-ylazetidin-1-yl)-4-pyridinyl]-1H-isoindole;5-propan-2-yloxy-3-[2-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]-4-pyridinyl]-1H-isoindole is sourced from PubChem (CID 160741163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).