10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

C41H36N4O — CID 138738652

IUPAC10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCc1nc2c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)ccc3c3cc(C(C)C)cc4c3n2c1CC4
InChIInChI=1S/C41H36N4O/c1-23(2)26-16-17-42-39(20-26)44-37-9-7-6-8-32(37)33-14-12-30(22-38(33)44)46-29-11-13-31-34-19-28(24(3)4)18-27-10-15-36-25(5)43-41(35(31)21-29)45(36)40(27)34/h6-9,11-14,16-24H,10,15H2,1-5H3
InChIKeyTVRDCOSROVDDKY-UHFFFAOYSA-N
MW600.77 g/mol
LogP10.58
Rot. Bonds5

About 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (PubChem CID 138738652) has the molecular formula C41H36N4O and a molecular weight of 600.77 g/mol. Its IUPAC name is 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

Molecular Properties

Compound Name10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
PubChem CID138738652
Molecular FormulaC41H36N4O
Molecular Weight600.77 g/mol
Exact Mass600.29
IUPAC Name10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESCc1nc2c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)ccc3c3cc(C(C)C)cc4c3n2c1CC4
InChIInChI=1S/C41H36N4O/c1-23(2)26-16-17-42-39(20-26)44-37-9-7-6-8-32(37)33-14-12-30(22-38(33)44)46-29-11-13-31-34-19-28(24(3)4)18-27-10-15-36-25(5)43-41(35(31)21-29)45(36)40(27)34/h6-9,11-14,16-24H,10,15H2,1-5H3
InChIKeyTVRDCOSROVDDKY-UHFFFAOYSA-N
XLogP10.58
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The IUPAC name of 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (CID 138738652) is 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.
What is the SMILES notation for 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The canonical SMILES for 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is Cc1nc2c3cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)C)ccn6)c5c4)ccc3c3cc(C(C)C)cc4c3n2c1CC4.
What is the InChIKey of 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The InChIKey is TVRDCOSROVDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4O/c1-23(2)26-16-17-42-39(20-26)44-37-9-7-6-8-32(37)33-14-12-30(22-38(33)44)46-29-11-13-31-34-19-28(24(3)4)18-27-10-15-36-25(5)43-41(35(31)21-29)45(36)40(27)34/h6-9,11-14,16-24H,10,15H2,1-5H3.
What are the key properties of 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene has a molecular weight of 600.77 g/mol, XLogP of 10.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-16-propan-2-yl-5-[9-(4-propan-2-yl-2-pyridinyl)carbazol-2-yl]oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is sourced from PubChem (CID 138738652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).