(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one

C33H39N7O4 — CID 171462216

IUPAC(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3C[C@@H]3C[C@@H]3COCCC(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C33H39N7O4/c1-17-24-6-4-18-12-27(39(31(18)36-24)15-20-10-21(20)16-44-9-8-29(41)35-17)32-37-25-11-19(13-28(43-3)30(25)38(32)2)33(42)40-22-5-7-26(40)23(34)14-22/h4,6,11-13,17,20-23,26H,5,7-10,14-16,34H2,1-3H3,(H,35,41)/t17-,20+,21-,22+,23-,26-/m1/s1
InChIKeyZHHUUWQSRXEQGJ-SVDNLLCNSA-N
MW597.72 g/mol
LogP3.54
Rot. Bonds3

About (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one

(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one (PubChem CID 171462216) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one.

Molecular Properties

Compound Name(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one
PubChem CID171462216
Molecular FormulaC33H39N7O4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Name(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one
SMILESCOc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3C[C@@H]3C[C@@H]3COCCC(=O)N[C@@H]5C)n(C)c12
InChIInChI=1S/C33H39N7O4/c1-17-24-6-4-18-12-27(39(31(18)36-24)15-20-10-21(20)16-44-9-8-29(41)35-17)32-37-25-11-19(13-28(43-3)30(25)38(32)2)33(42)40-22-5-7-26(40)23(34)14-22/h4,6,11-13,17,20-23,26H,5,7-10,14-16,34H2,1-3H3,(H,35,41)/t17-,20+,21-,22+,23-,26-/m1/s1
InChIKeyZHHUUWQSRXEQGJ-SVDNLLCNSA-N
XLogP3.54
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.72
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one?
The IUPAC name of (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one (CID 171462216) is (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one.
What is the SMILES notation for (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one?
The canonical SMILES for (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one is COc1cc(C(=O)N2[C@H]3CC[C@@H]2[C@H](N)C3)cc2nc(-c3cc4ccc5nc4n3C[C@@H]3C[C@@H]3COCCC(=O)N[C@@H]5C)n(C)c12.
What is the InChIKey of (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one?
The InChIKey is ZHHUUWQSRXEQGJ-SVDNLLCNSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-17-24-6-4-18-12-27(39(31(18)36-24)15-20-10-21(20)16-44-9-8-29(41)35-17)32-37-25-11-19(13-28(43-3)30(25)38(32)2)33(42)40-22-5-7-26(40)23(34)14-22/h4,6,11-13,17,20-23,26H,5,7-10,14-16,34H2,1-3H3,(H,35,41)/t17-,20+,21-,22+,23-,26-/m1/s1.
What are the key properties of (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one?
(3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one has a molecular weight of 597.72 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,12R)-18-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-12-methyl-7-oxa-1,11,20-triazatetracyclo[11.5.2.03,5.016,19]icosa-13(20),14,16(19),17-tetraen-10-one is sourced from PubChem (CID 171462216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).