N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

C26H37N5O4 — CID 54636083

IUPACN-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O
InChIInChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-22-23(10-21)35-16-19(3)31(14-20-11-27-17-28-12-20)13-18(2)24(34-5)15-30(4)26(22)33/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1
InChIKeyYKGKFPNMNDSRJA-YDIMBITNSA-N
MW483.61 g/mol
LogP3.22
Rot. Bonds6

About N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide

N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (PubChem CID 54636083) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.

Molecular Properties

Compound NameN-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
PubChem CID54636083
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC NameN-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
SMILESCCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O
InChIInChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-22-23(10-21)35-16-19(3)31(14-20-11-27-17-28-12-20)13-18(2)24(34-5)15-30(4)26(22)33/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1
InChIKeyYKGKFPNMNDSRJA-YDIMBITNSA-N
XLogP3.22
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4R,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635492
N-[(4R,7R,8R)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54635488
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide
CID 54635823
2-methoxy-N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54633774
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54632857
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide
CID 54635867
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54635715
N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54635717
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54636367
N-[(4S,7S,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54636595
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54632682
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[(4-pyridin-2-ylphenyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide
CID 54633801

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
The IUPAC name of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide (CID 54636083) is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide.
What is the SMILES notation for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
The canonical SMILES for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(Cc1cncnc1)C[C@@H](C)[C@H](OC)CN(C)C2=O.
What is the InChIKey of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
The InChIKey is YKGKFPNMNDSRJA-YDIMBITNSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-6-7-25(32)29-21-8-9-22-23(10-21)35-16-19(3)31(14-20-11-27-17-28-12-20)13-18(2)24(34-5)15-30(4)26(22)33/h8-12,17-19,24H,6-7,13-16H2,1-5H3,(H,29,32)/t18-,19+,24-/m1/s1.
What are the key properties of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide?
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide has a molecular weight of 483.61 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyrimidin-5-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]butanamide is sourced from PubChem (CID 54636083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).