N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C38H34NO4P — CID 11387829

IUPACN,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCOc1ccccc1[C@@H](C)N([C@H](C)c1ccccc1OC)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C38H34NO4P/c1-25(29-15-9-11-19-33(29)40-3)39(26(2)30-16-10-12-20-34(30)41-4)44-42-35-23-21-27-13-5-7-17-31(27)37(35)38-32-18-8-6-14-28(32)22-24-36(38)43-44/h5-26H,1-4H3/t25-,26-/m1/s1
InChIKeySCPIPBUVJMWXLH-CLJLJLNGSA-N
MW599.67 g/mol
LogP11.07
Rot. Bonds7

About N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 11387829) has the molecular formula C38H34NO4P and a molecular weight of 599.67 g/mol. Its IUPAC name is N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

Compound NameN,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
PubChem CID11387829
Molecular FormulaC38H34NO4P
Molecular Weight599.67 g/mol
Exact Mass599.22
IUPAC NameN,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
SMILESCOc1ccccc1[C@@H](C)N([C@H](C)c1ccccc1OC)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
InChIInChI=1S/C38H34NO4P/c1-25(29-15-9-11-19-33(29)40-3)39(26(2)30-16-10-12-20-34(30)41-4)44-42-35-23-21-27-13-5-7-17-31(27)37(35)38-32-18-8-6-14-28(32)22-24-36(38)43-44/h5-26H,1-4H3/t25-,26-/m1/s1
InChIKeySCPIPBUVJMWXLH-CLJLJLNGSA-N
XLogP11.07
TPSA47.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine with MolForge

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Related Compounds

(11bS)-N,N-Bis[(S)-(+)-1-(2-methoxyphenyl)ethyl]dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 11296345
N-Benzyl-N-methyldinaphtho(2,1-d:1',2'-f)(1,3,2)dioxaphosphepin-4-amine
CID 11453323
N,N-Bis((R)-1-phenylethyl)dinaphtho(2,1-d:1',2'-f)(1,3,2)dioxaphosphepin-4-amine
CID 10886035
(S)-2-(1-Naphthyl)-8-diphenylphosphino-1-[(R)-3,5-dioxa-4-phospha-cyclohepta[2,1-a;3,4-a']dinaphthalen-4-yl]-1,2-dihydroquinoline toluene adduct, min. 97% (Ra,Sc)-(1-Nph)-
CID 89405071
1-(Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)piperidine
CID 11429465
N,N-Bis((S)-1-phenylethyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 11731247
11bS-N,N-bis[(1S)-1-(1-naphthalenyl)ethyl]dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-amine
CID 12128642
N-[(1S)-1-phenylethyl]-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 21944153
13-(2-Methoxyphenyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 59827443
N,N-bis[(1S)-1-phenylethyl]-10,16-bis(trifluoromethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 52915833
N-[(1S)-1-(2-methoxyphenyl)ethyl]-1,2,10,11-tetramethyl-N-[(1S)-1-naphthalen-2-ylethyl]benzo[d][1,3,2]benzodioxaphosphepin-6-amine
CID 11556030
N,N-bis[(1S)-1-phenylpropyl]-4,8-bis(prop-2-enyl)benzo[d][1,3,2]benzodioxaphosphepin-6-amine
CID 12176374

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The IUPAC name of N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 11387829) is N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.
What is the SMILES notation for N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The canonical SMILES for N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is COc1ccccc1[C@@H](C)N([C@H](C)c1ccccc1OC)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.
What is the InChIKey of N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
The InChIKey is SCPIPBUVJMWXLH-CLJLJLNGSA-N. The full InChI is InChI=1S/C38H34NO4P/c1-25(29-15-9-11-19-33(29)40-3)39(26(2)30-16-10-12-20-34(30)41-4)44-42-35-23-21-27-13-5-7-17-31(27)37(35)38-32-18-8-6-14-28(32)22-24-36(38)43-44/h5-26H,1-4H3/t25-,26-/m1/s1.
What are the key properties of N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?
N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 599.67 g/mol, XLogP of 11.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1R)-1-(2-methoxyphenyl)ethyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 11387829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).