9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

C46H75N5 — CID 130349073

IUPAC9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESC1=CC2C(CC1)C1CC(C3CCC4C(C3)C3CCCCC3N4C3CCCN3)CCC1N2C1NC2CCCCC2C(C2CCC3CCCCC3C2)N1
InChIInChI=1S/C46H75N5/c1-2-11-30-26-33(20-19-29(30)10-1)45-36-14-3-6-15-39(36)48-46(49-45)51-41-17-8-5-13-35(41)38-28-32(22-24-43(38)51)31-21-23-42-37(27-31)34-12-4-7-16-40(34)50(42)44-18-9-25-47-44/h8,17,29-49H,1-7,9-16,18-28H2
InChIKeyUMCZXXHETBPTNR-UHFFFAOYSA-N
MW698.14 g/mol
LogP8.80
Rot. Bonds4

About 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (PubChem CID 130349073) has the molecular formula C46H75N5 and a molecular weight of 698.14 g/mol. Its IUPAC name is 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.

Molecular Properties

Compound Name9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
PubChem CID130349073
Molecular FormulaC46H75N5
Molecular Weight698.14 g/mol
Exact Mass697.60
IUPAC Name9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
SMILESC1=CC2C(CC1)C1CC(C3CCC4C(C3)C3CCCCC3N4C3CCCN3)CCC1N2C1NC2CCCCC2C(C2CCC3CCCCC3C2)N1
InChIInChI=1S/C46H75N5/c1-2-11-30-26-33(20-19-29(30)10-1)45-36-14-3-6-15-39(36)48-46(49-45)51-41-17-8-5-13-35(41)38-28-32(22-24-43(38)51)31-21-23-42-37(27-31)34-12-4-7-16-40(34)50(42)44-18-9-25-47-44/h8,17,29-49H,1-7,9-16,18-28H2
InChIKeyUMCZXXHETBPTNR-UHFFFAOYSA-N
XLogP8.80
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.14
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The IUPAC name of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (CID 130349073) is 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.
What is the SMILES notation for 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The canonical SMILES for 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is C1=CC2C(CC1)C1CC(C3CCC4C(C3)C3CCCCC3N4C3CCCN3)CCC1N2C1NC2CCCCC2C(C2CCC3CCCCC3C2)N1.
What is the InChIKey of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
The InChIKey is UMCZXXHETBPTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75N5/c1-2-11-30-26-33(20-19-29(30)10-1)45-36-14-3-6-15-39(36)48-46(49-45)51-41-17-8-5-13-35(41)38-28-32(22-24-43(38)51)31-21-23-42-37(27-31)34-12-4-7-16-40(34)50(42)44-18-9-25-47-44/h8,17,29-49H,1-7,9-16,18-28H2.
What are the key properties of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole has a molecular weight of 698.14 g/mol, XLogP of 8.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazolin-2-yl]-3-(9-pyrrolidin-2-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is sourced from PubChem (CID 130349073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).