N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide

C28H43N7O4 — CID 44504971

IUPACN-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22+,26-/m1/s1
InChIKeyMSGDIDWYZNYHQU-TVZXLZGTSA-N
MW541.70 g/mol
LogP1.33
Rot. Bonds6

About N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide

N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 44504971) has the molecular formula C28H43N7O4 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID44504971
Molecular FormulaC28H43N7O4
Molecular Weight541.70 g/mol
Exact Mass541.34
IUPAC NameN-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22+,26-/m1/s1
InChIKeyMSGDIDWYZNYHQU-TVZXLZGTSA-N
XLogP1.33
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide (CID 44504971) is N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide is C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is MSGDIDWYZNYHQU-TVZXLZGTSA-N. The full InChI is InChI=1S/C28H43N7O4/c1-21-17-34(22(2)19-36)27(37)6-5-11-35-25(16-29-30-35)20-39-26(21)18-32(4)28(38)23-7-9-24(10-8-23)33-14-12-31(3)13-15-33/h7-10,16,21-22,26,36H,5-6,11-15,17-20H2,1-4H3/t21-,22+,26-/m1/s1.
What are the key properties of N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide?
N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 541.70 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 44504971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).