(9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

C36H45N7O5 — CID 165378340

IUPAC(9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C36H45N7O5/c1-41-24-27(23-38-41)22-37-34(45)31-20-25-8-5-10-28(18-25)48-29-11-6-9-26(19-29)21-32(43-16-7-12-33(43)44)36(47)39-30(35(46)40-31)13-17-42-14-3-2-4-15-42/h5-6,8-11,18-19,23-24,30-32H,2-4,7,12-17,20-22H2,1H3,(H,37,45)(H,39,47)(H,40,46)/t30-,31-,32-/m0/s1
InChIKeyCTIMTWIPPQWTDF-CPCREDONSA-N
MW655.80 g/mol
LogP2.46
Rot. Bonds7

About (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide

(9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (PubChem CID 165378340) has the molecular formula C36H45N7O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.

Molecular Properties

Compound Name(9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
PubChem CID165378340
Molecular FormulaC36H45N7O5
Molecular Weight655.80 g/mol
Exact Mass655.35
IUPAC Name(9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
SMILESCn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIInChI=1S/C36H45N7O5/c1-41-24-27(23-38-41)22-37-34(45)31-20-25-8-5-10-28(18-25)48-29-11-6-9-26(19-29)21-32(43-16-7-12-33(43)44)36(47)39-30(35(46)40-31)13-17-42-14-3-2-4-15-42/h5-6,8-11,18-19,23-24,30-32H,2-4,7,12-17,20-22H2,1H3,(H,37,45)(H,39,47)(H,40,46)/t30-,31-,32-/m0/s1
InChIKeyCTIMTWIPPQWTDF-CPCREDONSA-N
XLogP2.46
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.80
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The IUPAC name of (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide (CID 165378340) is (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide.
What is the SMILES notation for (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The canonical SMILES for (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is Cn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1.
What is the InChIKey of (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
The InChIKey is CTIMTWIPPQWTDF-CPCREDONSA-N. The full InChI is InChI=1S/C36H45N7O5/c1-41-24-27(23-38-41)22-37-34(45)31-20-25-8-5-10-28(18-25)48-29-11-6-9-26(19-29)21-32(43-16-7-12-33(43)44)36(47)39-30(35(46)40-31)13-17-42-14-3-2-4-15-42/h5-6,8-11,18-19,23-24,30-32H,2-4,7,12-17,20-22H2,1H3,(H,37,45)(H,39,47)(H,40,46)/t30-,31-,32-/m0/s1.
What are the key properties of (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide?
(9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide has a molecular weight of 655.80 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S,15S)-N-[(1-methylpyrazol-4-yl)methyl]-11,14-dioxo-15-(2-oxopyrrolidin-1-yl)-12-(2-piperidin-1-ylethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide is sourced from PubChem (CID 165378340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).