(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine

C27H25N7O3 — CID 171095520

About (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine

(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine (PubChem CID 171095520) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine.

Molecular Properties

• Compound Name: (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
• PubChem CID: 171095520
• Molecular Formula: C27H25N7O3
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.20
• IUPAC Name: (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine
• SMILES: Cc1cc(Nc2ncnc3cc4c(nc23)N2CCOC[C@H]2CO4)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C27H25N7O3/c1-16-9-17(3-6-23(16)37-19-4-5-22-20(10-19)30-15-33(22)2)31-26-25-21(28-14-29-26)11-24-27(32-25)34-7-8-35-12-18(34)13-36-24/h3-6,9-11,14-15,18H,7-8,12-13H2,1-2H3,(H,28,29,31)/t18-/m0/s1
• InChIKey: AETLPFAXPNQOMJ-SFHVURJKSA-N
• XLogP: 4.35
• TPSA: 99.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?

The IUPAC name of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine (CID 171095520) is (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine.

What is the SMILES notation for (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?

The canonical SMILES for (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine is Cc1cc(Nc2ncnc3cc4c(nc23)N2CCOC[C@H]2CO4)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?

The InChIKey is AETLPFAXPNQOMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-16-9-17(3-6-23(16)37-19-4-5-22-20(10-19)30-15-33(22)2)31-26-25-21(28-14-29-26)11-24-27(32-25)34-7-8-35-12-18(34)13-36-24/h3-6,9-11,14-15,18H,7-8,12-13H2,1-2H3,(H,28,29,31)/t18-/m0/s1.

What are the key properties of (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine?

(7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine has a molecular weight of 495.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5,9-dioxa-2,13,15,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,13,15,17-pentaen-16-amine is sourced from PubChem (CID 171095520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).