[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

C19H27N5O5 — CID 10763802

IUPAC[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCNCCCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21
InChIInChI=1S/C19H27N5O5/c1-9-13(22-6-4-5-21-2)16(26)12-10(8-29-18(20)27)19(28-3)17-11(23-17)7-24(19)14(12)15(9)25/h10-11,17,21-23H,4-8H2,1-3H3,(H2,20,27)/t10-,11+,17+,19-/m1/s1
InChIKeyBITVLUIRZQDNNN-HSVDZBDXSA-N
MW405.46 g/mol
LogP-1.41
Rot. Bonds8

About [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (PubChem CID 10763802) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.

Molecular Properties

Compound Name[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
PubChem CID10763802
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILESCNCCCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21
InChIInChI=1S/C19H27N5O5/c1-9-13(22-6-4-5-21-2)16(26)12-10(8-29-18(20)27)19(28-3)17-11(23-17)7-24(19)14(12)15(9)25/h10-11,17,21-23H,4-8H2,1-3H3,(H2,20,27)/t10-,11+,17+,19-/m1/s1
InChIKeyBITVLUIRZQDNNN-HSVDZBDXSA-N
XLogP-1.41
TPSA144.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The IUPAC name of [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate (CID 10763802) is [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate.
What is the SMILES notation for [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The canonical SMILES for [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is CNCCCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21.
What is the InChIKey of [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
The InChIKey is BITVLUIRZQDNNN-HSVDZBDXSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-9-13(22-6-4-5-21-2)16(26)12-10(8-29-18(20)27)19(28-3)17-11(23-17)7-24(19)14(12)15(9)25/h10-11,17,21-23H,4-8H2,1-3H3,(H2,20,27)/t10-,11+,17+,19-/m1/s1.
What are the key properties of [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate?
[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate has a molecular weight of 405.46 g/mol, XLogP of -1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[3-(methylamino)propylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate is sourced from PubChem (CID 10763802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).