methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

C27H32N6O3 — CID 149479748

IUPACmethyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NCc1ccccn1)CCCCC[C@H](N)c1cncc-2c1
InChIInChI=1S/C27H32N6O3/c1-36-27(35)32-20-10-11-22-18-13-19(16-29-15-18)23(28)8-3-2-4-9-24(33-25(22)14-20)26(34)31-17-21-7-5-6-12-30-21/h5-7,10-16,23-24,33H,2-4,8-9,17,28H2,1H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
InChIKeyZCZXONNIFKBEAK-BJKOFHAPSA-N
MW488.59 g/mol
LogP4.38
Rot. Bonds4

About methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate

methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (PubChem CID 149479748) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
PubChem CID149479748
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Namemethyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NCc1ccccn1)CCCCC[C@H](N)c1cncc-2c1
InChIInChI=1S/C27H32N6O3/c1-36-27(35)32-20-10-11-22-18-13-19(16-29-15-18)23(28)8-3-2-4-9-24(33-25(22)14-20)26(34)31-17-21-7-5-6-12-30-21/h5-7,10-16,23-24,33H,2-4,8-9,17,28H2,1H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
InChIKeyZCZXONNIFKBEAK-BJKOFHAPSA-N
XLogP4.38
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate (CID 149479748) is methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)N[C@@H](C(=O)NCc1ccccn1)CCCCC[C@H](N)c1cncc-2c1.
What is the InChIKey of methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
The InChIKey is ZCZXONNIFKBEAK-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-36-27(35)32-20-10-11-22-18-13-19(16-29-15-18)23(28)8-3-2-4-9-24(33-25(22)14-20)26(34)31-17-21-7-5-6-12-30-21/h5-7,10-16,23-24,33H,2-4,8-9,17,28H2,1H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1.
What are the key properties of methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate?
methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate has a molecular weight of 488.59 g/mol, XLogP of 4.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(9R,15S)-15-amino-9-(pyridin-2-ylmethylcarbamoyl)-8,18-diazatricyclo[14.3.1.02,7]icosa-1(20),2(7),3,5,16,18-hexaen-5-yl]carbamate is sourced from PubChem (CID 149479748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).