(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide

C31H36N4O4 — CID 142536970

About (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide

(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide (PubChem CID 142536970) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
• PubChem CID: 142536970
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide
• SMILES: COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@@]42C=C(C(=O)N(C)Cc3ncccn3)[C@]1(OC)CC2
• InChI: InChI=1S/C31H36N4O4/c1-34(18-24-32-12-4-13-33-24)27(36)21-16-29-9-10-31(21,38-3)28-30(29)11-14-35(17-19-5-6-19)23(29)15-20-7-8-22(37-2)26(39-28)25(20)30/h4,7-8,12-13,16,19,23,28H,5-6,9-11,14-15,17-18H2,1-3H3/t23-,28-,29-,30+,31-/m1/s1
• InChIKey: FNYPNJDZUSCZJW-MOGMISEOSA-N
• XLogP: 3.29
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?

The IUPAC name of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide (CID 142536970) is (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide.

What is the SMILES notation for (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?

The canonical SMILES for (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide is COc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@@]42C=C(C(=O)N(C)Cc3ncccn3)[C@]1(OC)CC2.

What is the InChIKey of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?

The InChIKey is FNYPNJDZUSCZJW-MOGMISEOSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-34(18-24-32-12-4-13-33-24)27(36)21-16-29-9-10-31(21,38-3)28-30(29)11-14-35(17-19-5-6-19)23(29)15-20-7-8-22(37-2)26(39-28)25(20)30/h4,7-8,12-13,16,19,23,28H,5-6,9-11,14-15,17-18H2,1-3H3/t23-,28-,29-,30+,31-/m1/s1.

What are the key properties of (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide?

(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-11,15-dimethoxy-N-methyl-N-(pyrimidin-2-ylmethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxamide is sourced from PubChem (CID 142536970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).