(1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C37H42N6O2 — CID 98151555

About (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

(1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 98151555) has the molecular formula C37H42N6O2 and a molecular weight of 602.78 g/mol. Its IUPAC name is (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• PubChem CID: 98151555
• Molecular Formula: C37H42N6O2
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.34
• IUPAC Name: (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• SMILES: CC1(C)[C@]2(C(=O)NCCCNC(=O)[C@]34CC[C@](C)(c5nc6ccccc6nc53)C4(C)C)CC[C@]1(C)c1nc3ccccc3nc12
• InChI: InChI=1S/C37H42N6O2/c1-32(2)34(5)16-18-36(32,28-26(34)40-22-12-7-9-14-24(22)42-28)30(44)38-20-11-21-39-31(45)37-19-17-35(6,33(37,3)4)27-29(37)43-25-15-10-8-13-23(25)41-27/h7-10,12-15H,11,16-21H2,1-6H3,(H,38,44)(H,39,45)/t34-,35-,36-,37+/m1/s1
• InChIKey: RJXSNNBZIDQKTH-BWFYGAPHSA-N
• XLogP: 5.55
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The IUPAC name of (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 98151555) is (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

What is the SMILES notation for (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The canonical SMILES for (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC1(C)[C@]2(C(=O)NCCCNC(=O)[C@]34CC[C@](C)(c5nc6ccccc6nc53)C4(C)C)CC[C@]1(C)c1nc3ccccc3nc12.

What is the InChIKey of (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The InChIKey is RJXSNNBZIDQKTH-BWFYGAPHSA-N. The full InChI is InChI=1S/C37H42N6O2/c1-32(2)34(5)16-18-36(32,28-26(34)40-22-12-7-9-14-24(22)42-28)30(44)38-20-11-21-39-31(45)37-19-17-35(6,33(37,3)4)27-29(37)43-25-15-10-8-13-23(25)41-27/h7-10,12-15H,11,16-21H2,1-6H3,(H,38,44)(H,39,45)/t34-,35-,36-,37+/m1/s1.

What are the key properties of (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

(1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 602.78 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,12S)-12,15,15-trimethyl-N-[3-[[(1S,12S)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl]amino]propyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 98151555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).